ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C29H38N6O4S — CID 157421049

IUPACethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H38N6O4S/c1-6-39-27(36)25-20-30-28(31-22-10-12-23(13-11-22)35-16-14-34(5)15-17-35)32-26(25)19-21-8-7-9-24(18-21)40(37,38)33-29(2,3)4/h7-13,18,20,33H,6,14-17,19H2,1-5H3,(H,30,31,32)
InChIKeyBPKHNMVLPRNLMW-UHFFFAOYSA-N
MW566.73 g/mol
LogP3.82
Rot. Bonds9

About ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 157421049) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
PubChem CID157421049
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC Nameethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H38N6O4S/c1-6-39-27(36)25-20-30-28(31-22-10-12-23(13-11-22)35-16-14-34(5)15-17-35)32-26(25)19-21-8-7-9-24(18-21)40(37,38)33-29(2,3)4/h7-13,18,20,33H,6,14-17,19H2,1-5H3,(H,30,31,32)
InChIKeyBPKHNMVLPRNLMW-UHFFFAOYSA-N
XLogP3.82
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 160585567
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224013
ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118280079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 157421049) is ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is BPKHNMVLPRNLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-6-39-27(36)25-20-30-28(31-22-10-12-23(13-11-22)35-16-14-34(5)15-17-35)32-26(25)19-21-8-7-9-24(18-21)40(37,38)33-29(2,3)4/h7-13,18,20,33H,6,14-17,19H2,1-5H3,(H,30,31,32).
What are the key properties of ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 157421049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).